2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

C12H13F3N6 — CID 95307801

IUPAC2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCC[C@@H]2Cn2cncn2)n1
InChIInChI=1S/C12H13F3N6/c13-12(14,15)10-3-4-17-11(19-10)21-5-1-2-9(21)6-20-8-16-7-18-20/h3-4,7-9H,1-2,5-6H2/t9-/m1/s1
InChIKeyOBTUCGVBDZYZNY-SECBINFHSA-N
MW298.27 g/mol
LogP1.76
Rot. Bonds3

About 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 95307801) has the molecular formula C12H13F3N6 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID95307801
Molecular FormulaC12H13F3N6
Molecular Weight298.27 g/mol
Exact Mass298.12
IUPAC Name2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCC[C@@H]2Cn2cncn2)n1
InChIInChI=1S/C12H13F3N6/c13-12(14,15)10-3-4-17-11(19-10)21-5-1-2-9(21)6-20-8-16-7-18-20/h3-4,7-9H,1-2,5-6H2/t9-/m1/s1
InChIKeyOBTUCGVBDZYZNY-SECBINFHSA-N
XLogP1.76
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 95307801) is 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(N2CCC[C@@H]2Cn2cncn2)n1.
What is the InChIKey of 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is OBTUCGVBDZYZNY-SECBINFHSA-N. The full InChI is InChI=1S/C12H13F3N6/c13-12(14,15)10-3-4-17-11(19-10)21-5-1-2-9(21)6-20-8-16-7-18-20/h3-4,7-9H,1-2,5-6H2/t9-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 298.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 95307801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).